(4E)-4-[[5-[(4-bromo-2-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[(4-bromophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(2-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3-hydroxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

C114H112Br2F2N30O8 — CID 158263713

IUPAC(4E)-4-[[5-[(4-bromo-2-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[(4-bromophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(2-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3-hydroxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
SMILESC=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(C)c3ccccc3F)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NCc3ccc(Br)cc3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NCc3ccc(Br)cc3F)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NCc3ccc4c(c3)OCCCO4)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NCc3cccc(O)c3)nc12
InChIInChI=1S/C25H26N6O3.C23H23FN6O.C22H20BrFN6O.C22H21BrN6O.C22H22N6O2/c1-15-17(11-24(32)28-15)10-18-14-27-31-23(29-19-4-5-19)12-22(30-25(18)31)26-13-16-3-6-20-21(9-16)34-8-2-7-33-20;1-13-15(10-22(31)27-13)9-16-12-25-30-21(28-17-7-8-17)11-20(29-23(16)30)26-14(2)18-5-3-4-6-19(18)24;1-12-14(7-21(31)27-12)6-15-11-26-30-20(28-17-4-5-17)9-19(29-22(15)30)25-10-13-2-3-16(23)8-18(13)24;1-13-15(9-21(30)26-13)8-16-12-25-29-20(27-18-6-7-18)10-19(28-22(16)29)24-11-14-2-4-17(23)5-3-14;1-13-15(9-21(30)25-13)8-16-12-24-28-20(26-17-5-6-17)10-19(27-22(16)28)23-11-14-3-2-4-18(29)7-14/h3,6,9-10,12,14,19,29H,1-2,4-5,7-8,11,13H2,(H,26,30)(H,28,32);3-6,9,11-12,14,17,28H,1,7-8,10H2,2H3,(H,26,29)(H,27,31);2-3,6,8-9,11,17,28H,1,4-5,7,10H2,(H,25,29)(H,27,31);2-5,8,10,12,18,27H,1,6-7,9,11H2,(H,24,28)(H,26,30);2-4,7-8,10,12,17,26,29H,1,5-6,9,11H2,(H,23,27)(H,25,30)/b17-10+;15-9+;14-6+;2*15-8+
InChIKeyGIEKRALPYDBBNT-YURHSEBDSA-N
MW2228.16 g/mol
LogP18.89
Rot. Bonds30

About (4E)-4-[[5-[(4-bromo-2-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[(4-bromophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(2-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3-hydroxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

(4E)-4-[[5-[(4-bromo-2-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[(4-bromophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(2-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3-hydroxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 158263713) has the molecular formula C114H112Br2F2N30O8 and a molecular weight of 2228.16 g/mol. Its IUPAC name is (4E)-4-[[5-[(4-bromo-2-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[(4-bromophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(2-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3-hydroxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

Compound Name(4E)-4-[[5-[(4-bromo-2-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[(4-bromophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(2-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3-hydroxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
PubChem CID158263713
Molecular FormulaC114H112Br2F2N30O8
Molecular Weight2228.16 g/mol
Exact Mass2224.76
IUPAC Name(4E)-4-[[5-[(4-bromo-2-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[(4-bromophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(2-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3-hydroxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
SMILESC=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(C)c3ccccc3F)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NCc3ccc(Br)cc3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NCc3ccc(Br)cc3F)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NCc3ccc4c(c3)OCCCO4)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NCc3cccc(O)c3)nc12
InChIInChI=1S/C25H26N6O3.C23H23FN6O.C22H20BrFN6O.C22H21BrN6O.C22H22N6O2/c1-15-17(11-24(32)28-15)10-18-14-27-31-23(29-19-4-5-19)12-22(30-25(18)31)26-13-16-3-6-20-21(9-16)34-8-2-7-33-20;1-13-15(10-22(31)27-13)9-16-12-25-30-21(28-17-7-8-17)11-20(29-23(16)30)26-14(2)18-5-3-4-6-19(18)24;1-12-14(7-21(31)27-12)6-15-11-26-30-20(28-17-4-5-17)9-19(29-22(15)30)25-10-13-2-3-16(23)8-18(13)24;1-13-15(9-21(30)26-13)8-16-12-25-29-20(27-18-6-7-18)10-19(28-22(16)29)24-11-14-2-4-17(23)5-3-14;1-13-15(9-21(30)25-13)8-16-12-24-28-20(26-17-5-6-17)10-19(27-22(16)28)23-11-14-3-2-4-18(29)7-14/h3,6,9-10,12,14,19,29H,1-2,4-5,7-8,11,13H2,(H,26,30)(H,28,32);3-6,9,11-12,14,17,28H,1,7-8,10H2,2H3,(H,26,29)(H,27,31);2-3,6,8-9,11,17,28H,1,4-5,7,10H2,(H,25,29)(H,27,31);2-5,8,10,12,18,27H,1,6-7,9,11H2,(H,24,28)(H,26,30);2-4,7-8,10,12,17,26,29H,1,5-6,9,11H2,(H,23,27)(H,25,30)/b17-10+;15-9+;14-6+;2*15-8+
InChIKeyGIEKRALPYDBBNT-YURHSEBDSA-N
XLogP18.89
TPSA455.44 Ų
H-Bond Donors16
H-Bond Acceptors33
Rotatable Bonds30
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002228.16
LogP ≤ 518.89
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1033

Analyze (4E)-4-[[5-[(4-bromo-2-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[(4-bromophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(2-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3-hydroxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one with MolForge

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Related Compounds

(4E)-4-[[5-[(4-bromophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[1-(4-chlorophenyl)ethylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(3,5-difluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(2-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3-hydroxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 157918455
(4E)-4-[[5-(1,3-benzodioxol-5-ylmethylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(2,3-dimethoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(2-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(2-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 158171986
(4E)-4-[[7-(cyclopropylamino)-5-[(2,3-dimethoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3,5-dimethylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(2-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(2-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 159570368
(4E)-4-[[5-[(4-bromo-2-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3-propan-2-yloxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 160678565
(4E)-4-[[5-[(4-bromo-2-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3-propan-2-yloxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 161512352

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[5-[(4-bromo-2-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[(4-bromophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(2-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3-hydroxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The IUPAC name of (4E)-4-[[5-[(4-bromo-2-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[(4-bromophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(2-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3-hydroxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 158263713) is (4E)-4-[[5-[(4-bromo-2-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[(4-bromophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(2-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3-hydroxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.
What is the SMILES notation for (4E)-4-[[5-[(4-bromo-2-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[(4-bromophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(2-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3-hydroxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The canonical SMILES for (4E)-4-[[5-[(4-bromo-2-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[(4-bromophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(2-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3-hydroxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(C)c3ccccc3F)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NCc3ccc(Br)cc3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NCc3ccc(Br)cc3F)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NCc3ccc4c(c3)OCCCO4)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NCc3cccc(O)c3)nc12.
What is the InChIKey of (4E)-4-[[5-[(4-bromo-2-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[(4-bromophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(2-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3-hydroxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The InChIKey is GIEKRALPYDBBNT-YURHSEBDSA-N. The full InChI is InChI=1S/C25H26N6O3.C23H23FN6O.C22H20BrFN6O.C22H21BrN6O.C22H22N6O2/c1-15-17(11-24(32)28-15)10-18-14-27-31-23(29-19-4-5-19)12-22(30-25(18)31)26-13-16-3-6-20-21(9-16)34-8-2-7-33-20;1-13-15(10-22(31)27-13)9-16-12-25-30-21(28-17-7-8-17)11-20(29-23(16)30)26-14(2)18-5-3-4-6-19(18)24;1-12-14(7-21(31)27-12)6-15-11-26-30-20(28-17-4-5-17)9-19(29-22(15)30)25-10-13-2-3-16(23)8-18(13)24;1-13-15(9-21(30)26-13)8-16-12-25-29-20(27-18-6-7-18)10-19(28-22(16)29)24-11-14-2-4-17(23)5-3-14;1-13-15(9-21(30)25-13)8-16-12-24-28-20(26-17-5-6-17)10-19(27-22(16)28)23-11-14-3-2-4-18(29)7-14/h3,6,9-10,12,14,19,29H,1-2,4-5,7-8,11,13H2,(H,26,30)(H,28,32);3-6,9,11-12,14,17,28H,1,7-8,10H2,2H3,(H,26,29)(H,27,31);2-3,6,8-9,11,17,28H,1,4-5,7,10H2,(H,25,29)(H,27,31);2-5,8,10,12,18,27H,1,6-7,9,11H2,(H,24,28)(H,26,30);2-4,7-8,10,12,17,26,29H,1,5-6,9,11H2,(H,23,27)(H,25,30)/b17-10+;15-9+;14-6+;2*15-8+.
What are the key properties of (4E)-4-[[5-[(4-bromo-2-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[(4-bromophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(2-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3-hydroxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
(4E)-4-[[5-[(4-bromo-2-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[(4-bromophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(2-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3-hydroxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 2228.16 g/mol, XLogP of 18.89, 30 rotatable bonds, 16 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[5-[(4-bromo-2-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[(4-bromophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(2-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3-hydroxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 158263713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).